[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate

C30H27NO9 — CID 126563840

IUPAC[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C30H27NO9/c1-36-30-25(31-21-14-12-18-13-15-24(33)37-22(18)16-21)27(40-29(35)20-10-6-3-7-11-20)26(23(17-32)38-30)39-28(34)19-8-4-2-5-9-19/h2-16,23,25-27,30-32H,17H2,1H3/t23-,25-,26-,27-,30+/m1/s1
InChIKeyUGZKPDVCSSMSHA-GNVCQQPKSA-N
MW545.54 g/mol
LogP3.39
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate

[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate (PubChem CID 126563840) has the molecular formula C30H27NO9 and a molecular weight of 545.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
PubChem CID126563840
Molecular FormulaC30H27NO9
Molecular Weight545.54 g/mol
Exact Mass545.17
IUPAC Name[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C30H27NO9/c1-36-30-25(31-21-14-12-18-13-15-24(33)37-22(18)16-21)27(40-29(35)20-10-6-3-7-11-20)26(23(17-32)38-30)39-28(34)19-8-4-2-5-9-19/h2-16,23,25-27,30-32H,17H2,1H3/t23-,25-,26-,27-,30+/m1/s1
InChIKeyUGZKPDVCSSMSHA-GNVCQQPKSA-N
XLogP3.39
TPSA133.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[[(2S,5S)-5-fluoro-2-methoxy-4-phenoxy-6-(phenoxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099810
[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate
CID 118450101
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101348760
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate
CID 126591357
7-[[(2S,4R,5S)-6-ethyl-5-fluoro-2-methoxy-4-methyloxan-3-yl]amino]chromen-2-one
CID 129088003
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087874
[(1S,4R,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613542

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate (CID 126563840) is [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate is CO[C@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1Nc1ccc2ccc(=O)oc2c1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate?
The InChIKey is UGZKPDVCSSMSHA-GNVCQQPKSA-N. The full InChI is InChI=1S/C30H27NO9/c1-36-30-25(31-21-14-12-18-13-15-24(33)37-22(18)16-21)27(40-29(35)20-10-6-3-7-11-20)26(23(17-32)38-30)39-28(34)19-8-4-2-5-9-19/h2-16,23,25-27,30-32H,17H2,1H3/t23-,25-,26-,27-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate?
[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate has a molecular weight of 545.54 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate is sourced from PubChem (CID 126563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).